Cypermethrin_theta_CONF293_gas

Title:	Cypermethrin_theta_CONF293_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457573
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_theta_CONF293_gas
Cl	0.906086	-4.111691	-2.414297
Cl	3.332952	-5.592065	-1.903568
O	-0.497422	-0.319386	-0.923367
O	-1.579545	-1.932545	0.185642
O	-1.320852	3.811652	2.184613
N	-1.334118	1.835593	-3.288342
C	1.278616	-2.243693	1.515849
C	0.986595	-3.357320	0.567917
C	0.814343	-1.933583	0.100607
C	0.359359	-2.028878	2.692682
C	2.719534	-1.897428	1.805828
C	2.060358	-4.198901	-0.003873
C	-0.547943	-1.438948	-0.177763
C	2.096436	-4.581938	-1.272922
C	-1.746281	0.288402	-1.223190
C	-2.288704	1.079569	-0.057314
C	-1.496251	1.152816	-2.379349
C	-1.518944	2.099119	0.491333
C	-3.534402	0.774179	0.464928
C	-2.017870	2.826878	1.562160
C	-4.020361	1.506442	1.538511
C	-3.273145	2.532528	2.085553
C	-0.382528	4.543467	1.510366
C	0.833770	4.752072	2.141897
C	-0.645258	5.116710	0.272542
C	1.793983	5.543930	1.530650
C	0.328349	5.896100	-0.332434
C	1.548585	6.114245	0.291083
H	0.049033	-3.879989	0.742065
H	1.579922	-1.535278	-0.555221
H	0.349694	-0.979825	2.992571
H	0.713641	-2.611947	3.544331
H	-0.665978	-2.328269	2.490448
H	3.109952	-2.519474	2.613765
H	2.806278	-0.856865	2.120709
H	3.367114	-2.033933	0.939431
H	2.847518	-4.555609	0.649997
H	-2.479150	-0.467331	-1.524209
H	-0.540972	2.322969	0.082233
H	-4.117340	-0.035592	0.047307
H	-4.992149	1.275213	1.953236
H	-3.647826	3.108905	2.921032
H	1.017120	4.301890	3.108624
H	-1.598043	4.959633	-0.216929
H	2.741122	5.709232	2.026680
H	0.125218	6.339873	-1.297885
H	2.301051	6.727237	-0.185822

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.714877
Cl2	C14	1.716695
O3	C13	1.346067
O3	C15	1.420897
O4	C13	1.199960
O5	C23	1.367704
O5	C20	1.357594
N6	C17	1.148364
C7	C9	1.521390
C7	C10	1.508680
C7	C8	1.491314
C7	C11	1.510044
C8	C9	1.508336
C8	C12	1.479246
C8	H29	1.087443
C9	H30	1.083913
C9	C13	1.475797
C10	H32	1.091234
C10	H31	1.091118
C10	H33	1.087129
C11	H35	1.090617
C11	H36	1.090246
C11	H34	1.091847
C12	H37	1.083701
C12	C14	1.326086
C15	C16	1.509780
C15	C17	1.465070
C15	H38	1.094916
C16	C19	1.384833
C16	C18	1.390333
C18	H39	1.083467
C18	C20	1.387527
C19	H40	1.081644
C19	C21	1.387424
C20	C22	1.391509
C21	H41	1.081589
C21	C22	1.382186
C22	H42	1.081953
C23	C25	1.389188
C23	C24	1.386264
C24	H43	1.082055
C24	C26	1.386604
C25	H44	1.082615
C25	C27	1.386130
C26	C28	1.386364
C26	H45	1.081870
C27	H46	1.081800
C27	C28	1.387565
C28	H47	1.081389

Total SCF energy

	Value	Units
Total Energy	-2050.65978109	Eh
Nuclear Repulsion	2764.24479327	Eh
Electronic Energy	-4814.90457436	Eh
One Electron Energy	-8304.01638605	Eh
Two Electron Energy	3489.11181169	Eh
Potential Energy	-4095.20101034	Eh
Kinetic Energy	2044.54122926	Eh
Virial Ratio	2.00299263
Dispersion correction	-0.024520480	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.97662	3.38129	0.40467
y	25.54582	-25.68083	-0.13501
z	26.70669	-25.12873	1.57796
μ [Debye]			4.15485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65978109	Eh
Final Single Point Energy	-2050.68430157
Nuclear Repulsion	2764.24479327	Eh
Dispersion correction	-0.024520480	Eh

Report data

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